1-[2-[5-(4-fluorophenyl)-1H-imidazol-2-yl]piperidin-1-yl]-2-methylsulfanylpropan-1-one

C18H22FN3OS — CID 138046241

IUPAC1-[2-[5-(4-fluorophenyl)-1H-imidazol-2-yl]piperidin-1-yl]-2-methylsulfanylpropan-1-one
SMILESCSC(C)C(=O)N1CCCCC1c1ncc(-c2ccc(F)cc2)[nH]1
InChIInChI=1S/C18H22FN3OS/c1-12(24-2)18(23)22-10-4-3-5-16(22)17-20-11-15(21-17)13-6-8-14(19)9-7-13/h6-9,11-12,16H,3-5,10H2,1-2H3,(H,20,21)
InChIKeyDTTVKGROJZQMAZ-UHFFFAOYSA-N
MW347.46 g/mol
LogP4.02
Rot. Bonds4

About 1-[2-[5-(4-fluorophenyl)-1H-imidazol-2-yl]piperidin-1-yl]-2-methylsulfanylpropan-1-one

1-[2-[5-(4-fluorophenyl)-1H-imidazol-2-yl]piperidin-1-yl]-2-methylsulfanylpropan-1-one (PubChem CID 138046241) has the molecular formula C18H22FN3OS and a molecular weight of 347.46 g/mol. Its IUPAC name is 1-[2-[5-(4-fluorophenyl)-1H-imidazol-2-yl]piperidin-1-yl]-2-methylsulfanylpropan-1-one.

Molecular Properties

Compound Name1-[2-[5-(4-fluorophenyl)-1H-imidazol-2-yl]piperidin-1-yl]-2-methylsulfanylpropan-1-one
PubChem CID138046241
Molecular FormulaC18H22FN3OS
Molecular Weight347.46 g/mol
Exact Mass347.15
IUPAC Name1-[2-[5-(4-fluorophenyl)-1H-imidazol-2-yl]piperidin-1-yl]-2-methylsulfanylpropan-1-one
SMILESCSC(C)C(=O)N1CCCCC1c1ncc(-c2ccc(F)cc2)[nH]1
InChIInChI=1S/C18H22FN3OS/c1-12(24-2)18(23)22-10-4-3-5-16(22)17-20-11-15(21-17)13-6-8-14(19)9-7-13/h6-9,11-12,16H,3-5,10H2,1-2H3,(H,20,21)
InChIKeyDTTVKGROJZQMAZ-UHFFFAOYSA-N
XLogP4.02
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-1-[2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]butan-1-one
CID 138043679
cyclopropyl-[2-[5-(4-methylphenyl)-1H-imidazol-2-yl]piperidin-1-yl]methanone
CID 163365317
1-[2-[5-(4-methylphenyl)-1H-imidazol-2-yl]piperidin-1-yl]ethanone
CID 162721818
(2S)-2,3-dimethyl-1-[(2S)-2-[5-(4-methylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one;sulfane
CID 158239742
(2S)-2-amino-1-[2-[5-[4-[4-[2-[(2S)-1-[(3S)-3-amino-4-methylpent-1-en-2-yl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one
CID 90151836
2-cyclohexyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-cyclohexyl-2-hydroxyacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-hydroxyethanone
CID 143630344
(2S)-2-amino-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-amino-3-methylbut-2-enoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one
CID 163704528
(2S)-2-amino-1-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2S,3R)-2-amino-3-methoxybutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one
CID 70877668
(2S)-2-amino-1-[2-[5-[4-[4-[2-[1-[(2S)-2-aminobutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one
CID 25229825
(2S)-3-methyl-2-(methylamino)-1-[2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(methylamino)pentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]pentan-1-one
CID 67147145
(2S,3S)-3-methyl-2-(methylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S,3S)-3-methyl-2-(methylamino)pentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]pentan-1-one
CID 118928224
(2S)-2-amino-3-methyl-1-[2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(methylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one
CID 122496255

Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-(4-fluorophenyl)-1H-imidazol-2-yl]piperidin-1-yl]-2-methylsulfanylpropan-1-one?
The IUPAC name of 1-[2-[5-(4-fluorophenyl)-1H-imidazol-2-yl]piperidin-1-yl]-2-methylsulfanylpropan-1-one (CID 138046241) is 1-[2-[5-(4-fluorophenyl)-1H-imidazol-2-yl]piperidin-1-yl]-2-methylsulfanylpropan-1-one.
What is the SMILES notation for 1-[2-[5-(4-fluorophenyl)-1H-imidazol-2-yl]piperidin-1-yl]-2-methylsulfanylpropan-1-one?
The canonical SMILES for 1-[2-[5-(4-fluorophenyl)-1H-imidazol-2-yl]piperidin-1-yl]-2-methylsulfanylpropan-1-one is CSC(C)C(=O)N1CCCCC1c1ncc(-c2ccc(F)cc2)[nH]1.
What is the InChIKey of 1-[2-[5-(4-fluorophenyl)-1H-imidazol-2-yl]piperidin-1-yl]-2-methylsulfanylpropan-1-one?
The InChIKey is DTTVKGROJZQMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3OS/c1-12(24-2)18(23)22-10-4-3-5-16(22)17-20-11-15(21-17)13-6-8-14(19)9-7-13/h6-9,11-12,16H,3-5,10H2,1-2H3,(H,20,21).
What are the key properties of 1-[2-[5-(4-fluorophenyl)-1H-imidazol-2-yl]piperidin-1-yl]-2-methylsulfanylpropan-1-one?
1-[2-[5-(4-fluorophenyl)-1H-imidazol-2-yl]piperidin-1-yl]-2-methylsulfanylpropan-1-one has a molecular weight of 347.46 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-(4-fluorophenyl)-1H-imidazol-2-yl]piperidin-1-yl]-2-methylsulfanylpropan-1-one is sourced from PubChem (CID 138046241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).